CID 88055

Methyl 2-thienylacetate

Structural Information

Molecular Formula
C7H8O2S
SMILES
COC(=O)CC1=CC=CS1
InChI
InChI=1S/C7H8O2S/c1-9-7(8)5-6-3-2-4-10-6/h2-4H,5H2,1H3
InChIKey
KNKIXYMOHMYZJR-UHFFFAOYSA-N
Compound name
methyl 2-thiophen-2-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

378
Patents

156.0245 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.03178 132.2
[M+Na]+ 179.01372 142.6
[M+NH4]+ 174.05832 141.1
[M+K]+ 194.98766 136.9
[M-H]- 155.01722 133.4
[M+Na-2H]- 176.99917 137.0
[M]+ 156.02395 134.3
[M]- 156.02505 134.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe